4-pyridyl-cyanoguanidine derivative

ID: ALA190041

PubChem CID: 10282741

Max Phase: Preclinical

Molecular Formula: C28H39Cl2N5O7

Molecular Weight: 593.10

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  COCCOCCOCCOC(=O)OC[n+]1ccc(N/C(=N/CCCCCCOc2ccc(Cl)cc2)NC#N)cc1.[Cl-]

Standard InChI:  InChI=1S/C28H38ClN5O7.ClH/c1-36-16-17-37-18-19-38-20-21-40-28(35)41-23-34-13-10-25(11-14-34)33-27(32-22-30)31-12-4-2-3-5-15-39-26-8-6-24(29)7-9-26;/h6-11,13-14H,2-5,12,15-21,23H2,1H3,(H,31,32);1H

Standard InChI Key:  ILEZHACRXZZBKT-UHFFFAOYSA-N

Molfile:  

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M  CHG  2   1  -1   2   1
M  END

Associated Targets(Human)

NSCLC (640 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 593.10Molecular Weight (Monoisotopic): 592.2533AlogP: 3.90#Rotatable Bonds: 20
Polar Surface Area: 136.54Molecular Species: NEUTRALHBA: 9HBD: 2
#RO5 Violations: 1HBA (Lipinski): 12HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 1.27CX LogP: 0.32CX LogD: 0.32
Aromatic Rings: 2Heavy Atoms: 41QED Weighted: 0.04Np Likeness Score: -0.62

References

1. Binderup E, Björkling F, Hjarnaa PV, Latini S, Baltzer B, Carlsen M, Binderup L..  (2005)  EB1627: a soluble prodrug of the potent anticancer cyanoguanidine CHS828.,  15  (10): [PMID:15863303] [10.1016/j.bmcl.2005.03.064]

Source